|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C6H6 (Trimethylenecycopropane)
1A' D3H
1910171554
InChI=1S/C6H6/c1-4-5(2)6(4)3/h1-3H2 INChIKey=UPWZWQGQRNPKTE-UHFFFAOYSA-N
LSDA/cc-pVTZ
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8244 |
0.0000 |
|
0.8244 |
0.0000 |
0.0000 |
| C2 |
0.7140 |
-0.4122 |
0.0000 |
|
-0.4122 |
0.7140 |
0.0000 |
| C3 |
-0.7140 |
-0.4122 |
0.0000 |
|
-0.4122 |
-0.7140 |
0.0000 |
| C4 |
0.0000 |
2.1522 |
0.0000 |
|
2.1522 |
0.0000 |
0.0000 |
| C5 |
1.8639 |
-1.0761 |
0.0000 |
|
-1.0761 |
1.8639 |
0.0000 |
| C6 |
-1.8639 |
-1.0761 |
0.0000 |
|
-1.0761 |
-1.8639 |
0.0000 |
| H7 |
-0.9347 |
2.7155 |
0.0000 |
|
2.7155 |
-0.9347 |
0.0000 |
| H8 |
0.9347 |
2.7155 |
0.0000 |
|
2.7155 |
0.9347 |
0.0000 |
| H9 |
2.8190 |
-0.5483 |
0.0000 |
|
-0.5483 |
2.8190 |
0.0000 |
| H10 |
1.8843 |
-2.1672 |
0.0000 |
|
-2.1672 |
1.8843 |
0.0000 |
| H11 |
-1.8843 |
-2.1672 |
0.0000 |
|
-2.1672 |
-1.8843 |
0.0000 |
| H12 |
-2.8190 |
-0.5483 |
0.0000 |
|
-0.5483 |
-2.8190 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4279 |
1.4279 |
1.3278 |
2.6619 |
2.6619 |
2.1095 |
2.1095 |
3.1355 |
3.5356 |
3.5356 |
3.1355 |
| C2 |
1.4279 |
|
1.4279 |
2.6619 |
1.3278 |
2.6619 |
3.5356 |
3.1355 |
2.1095 |
2.1095 |
3.1355 |
3.5356 |
| C3 |
1.4279 |
1.4279 |
| 2.6619 |
2.6619 |
1.3278 |
3.1355 |
3.5356 |
3.5356 |
3.1355 |
2.1095 |
2.1095 |
| C4 |
1.3278 |
2.6619 |
2.6619 |
| 3.7277 |
3.7277 |
1.0913 |
1.0913 |
3.9038 |
4.7126 |
4.7126 |
3.9038 |
| C5 |
2.6619 |
1.3278 |
2.6619 |
3.7277 |
| 3.7277 |
4.7126 |
3.9038 |
1.0913 |
1.0913 |
3.9038 |
4.7126 |
| C6 |
2.6619 |
2.6619 |
1.3278 |
3.7277 |
3.7277 |
| 3.9038 |
4.7126 |
4.7126 |
3.9038 |
1.0913 |
1.0913 |
| H7 |
2.1095 |
3.5356 |
3.1355 |
1.0913 |
4.7126 |
3.9038 |
| 1.8694 |
4.9742 |
5.6381 |
4.9742 |
3.7687 |
| H8 |
2.1095 |
3.1355 |
3.5356 |
1.0913 |
3.9038 |
4.7126 |
1.8694 |
| 3.7687 |
4.9742 |
5.6381 |
4.9742 |
| H9 |
3.1355 |
2.1095 |
3.5356 |
3.9038 |
1.0913 |
4.7126 |
4.9742 |
3.7687 |
| 1.8694 |
4.9742 |
5.6381 |
| H10 |
3.5356 |
2.1095 |
3.1355 |
4.7126 |
1.0913 |
3.9038 |
5.6381 |
4.9742 |
1.8694 |
| 3.7687 |
4.9742 |
| H11 |
3.5356 |
3.1355 |
2.1095 |
4.7126 |
3.9038 |
1.0913 |
4.9742 |
5.6381 |
4.9742 |
3.7687 |
| 1.8694 |
| H12 |
3.1355 |
3.5356 |
2.1095 |
3.9038 |
4.7126 |
1.0913 |
3.7687 |
4.9742 |
5.6381 |
4.9742 |
1.8694 |
|
Maximum atom distance is 5.6381Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.000 |
|
C1 |
C2 |
C5 |
150.000 |
|
C1 |
C3 |
C2 |
60.000 |
|
C1 |
C3 |
C6 |
150.000 |
|
C2 |
C1 |
C3 |
60.000 |
|
C2 |
C1 |
C4 |
150.000 |
|
C2 |
C3 |
C6 |
150.000 |
|
C3 |
C1 |
C4 |
150.000 |
|
C3 |
C2 |
C5 |
150.000 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H7 |
121.075 |
|
C1 |
C4 |
H8 |
121.075 |
|
C2 |
C5 |
H9 |
121.075 |
|
C2 |
C5 |
H10 |
121.075 |
|
C3 |
C6 |
H11 |
121.075 |
|
C3 |
C6 |
H12 |
121.075 |
|
H7 |
C4 |
H8 |
117.850 |
|
H9 |
C5 |
H10 |
117.850 |
|
H11 |
C6 |
H12 |
117.850 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.